PEG TRIDECYL ETHER
General Information
| Mainterm | PEG TRIDECYL ETHER |
| CAS Reg.No.(or other ID) | 24938-91-8 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 38049 |
| IUPAC Name | 2-tridecoxyethanol |
| InChI | InChI=1S/C15H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16/h16H,2-15H2,1H3 |
| InChI Key | OJDDJQYSKDIXOE-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCOCCO |
| Molecular Formula | C15H32O2 |
| Wikipedia | tridecyl ethyleneglycol monoether |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 244.419 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 14 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B w M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C A C g g A I C A A A A B g A A A A A A A A A A A A A A A A A A A A A A A A A B E A I A A A A C A A A E A A A D A A G A w K A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 244.24 |
| Exact Mass | 244.24 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9530 |
| Human Intestinal Absorption | HIA+ | 0.9925 |
| Caco-2 Permeability | Caco2+ | 0.6567 |
| P-glycoprotein Substrate | Substrate | 0.5355 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6835 |
| Non-inhibitor | 0.6914 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8478 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5956 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8073 |
| CYP450 2D6 Substrate | Non-substrate | 0.8293 |
| CYP450 3A4 Substrate | Non-substrate | 0.6911 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8073 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9035 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9389 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8847 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9155 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9568 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8213 |
| Non-inhibitor | 0.5969 | |
| AMES Toxicity | Non AMES toxic | 0.9665 |
| Carcinogens | Non-carcinogens | 0.5325 |
| Fish Toxicity | Low FHMT | 0.5233 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7144 |
| Honey Bee Toxicity | High HBT | 0.6493 |
| Biodegradation | Ready biodegradable | 0.8025 |
| Acute Oral Toxicity | III | 0.8168 |
| Carcinogenicity (Three-class) | Non-required | 0.6938 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1800 | LogS |
| Caco-2 Permeability | 1.1237 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8785 | LD50, mol/kg |
| Fish Toxicity | 3.2072 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4140 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyl ethers |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. |
From ClassyFire